Information card for entry 2011715

Structure parameters

• Chemical name: 2,4-Bis{[6-(2,2-dimethylpropyl)-3-ethyl-1,3-benzothiazol-2(3H)-ylidene]methyl}-cyclobutenediylium-1,3-diolate
• Formula: C34 H40 N2 O2 S2
• Calculated formula: C34 H40 N2 O2 S2
• SMILES: s1c([n](c2ccc(cc12)CC(C)(C)C)CC)\C=C1/C(=O)/C(=C/c2sc3cc(ccc3[n]2CC)CC(C)(C)C)C1=O
• Title of publication: 2,4-Bis{[6-(2,2-dimethylpropyl)-3-ethyl-1,3-benzothiazol-2(3<i>H</i>)-ylidene]methyl}cyclobutenediylium-1,3-diolate
• Authors of publication: Lawrentz, Ulf; Grahn, Walter; Dix, Ina; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 126 - 128
• a: 12.4285 ± 0.0014 Å
• b: 14.4182 ± 0.0014 Å
• c: 17.8511 ± 0.0018 Å
• α: 90°
• β: 100.129 ± 0.003°
• γ: 90°
• Cell volume: 3149 ± 0.6 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes